Compound information
- Natural Products
- ZC2382428
- Molecular Formula
- C21H25NO5S
- Molecular Weight
- 403.1453439 g/mol
- Structure
-
- IUPAC Name
- benzyl 4-(p-tolylsulfonyloxymethyl)piperidine-1-carboxylate
- InChI
- InChI=1S/C21H25NO5S/c1-17-7-9-20(10-8-17)28(24,25)27-16-19-11-13-22(14-12-19)21(23)26-15-18-5-3-2-4-6-18/h2-10,19H,11-16H2,1H3
- InChI Key
- JLWNIBRSVNTKHT-UHFFFAOYSA-N
- SMILES
- Cc1ccc(S(=O)(=O)OCC2CCN(C(=O)OCc3ccccc3)CC2)cc1
- Source
- ZINC000071606595
Warheads
- Carbamate
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 3 |
| Heteroatom Count | 7 | Rotatable Bond Count | 6 |
| Hydrogen Bond Acceptor Count | 5 | Hydrogen Bond Donor Count | 0 |
| Topological Polar Surface Area | 72.91 Å2 | LogP | 3.92 |
| LogS | -5.472 | LogD | 3.741 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.705 | Pgp substrate | 0.113 |
| HIA | 0.973 | F20 % | 0.995 |
| F30 % | 0.902 | Caco-2 | -4.452 |
| MDCK | -4.811 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.015 | PPB | 96.494 |
| VD | 0.455 | Fu | 1.849 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.528 | CYP1A2 substrate | 0.598 |
| CYP2A6 substrate | 0.449 | CYP2B6 substrate | 0.626 |
| CYP2C19 inhibitor | 0.976 | CYP2C19 substrate | 0.799 |
| CYP2C8 substrate | 0.767 | CYP2C9 inhibitor | 0.966 |
| CYP2C9 substrate | 0.725 | CYP2D6 inhibitor | 0.06 |
| CYP2D6 substrate | 0.93 | CYP2E1 substrate | 0.512 |
| CYP3A4 inhibitor | 0.656 | CYP3A4 substrate | 0.984 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.157 | CL | 2.431 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.974 | Hepatotoxicity | 0.838 |
| Mutagenicity | 0.198 | Rat Oral Acute Toxicity | 0.058 |
| FDAMDD | 0.63 | Skin Sensitization | 0.847 |
| Carcinogenicity | 0.352 | Eye Corrosion | 0.001 |
| Eye Irritation | 0.011 | Respiratory Toxicity | 0.013 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.265 | IGC50 | 4.642 |
| LC50FM | 3.905 | LC50DM | 3.752 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.192 | NR-AR-LBD | 0.185 |
| NR-AhR | 0.03 | NR-Aromatase | 0.197 |
| NR-ER | 0.315 | NR-ER-LBD | 0.387 |
| NR-PPAR-gamma | 0.236 | SR-ARE | 0.636 |
| SR-ATAD5 | 0.275 | SR-HSE | 0.109 |
| SR-MMP | 0.489 | SR-p53 | 0.019 |
Similar covalent drugs
No similar covalent drugs found for this compound.